CID 71464599

Grixazone a(1-)

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)O
InChI
InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/t11-/m0/s1
InChIKey
CBXHEDPBKOZZSI-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

401.06815 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 188.7
[M+Na]+ 424.05737 195.8
[M-H]- 400.06087 191.6
[M+NH4]+ 419.10197 197.6
[M+K]+ 440.03131 192.9
[M+H-H2O]+ 384.06541 180.6
[M+HCOO]- 446.06635 200.8
[M+CH3COO]- 460.08200 226.2
[M+Na-2H]- 422.04282 191.2
[M]+ 401.06760 194.2
[M]- 401.06870 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.